Tert-butyl 5-bromopentanoate

HCID 545791

Notes Reactions

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Basic information

CAS: 88987-42-2
Standard SMILES: CC(C)(C)OC(=O)CCCCBr
InChIKey: UYDIIUHJHUZDME-UHFFFAOYSA-N
Molecular formula: C9H17BrO2
Average molar mass: 237.13 g/mol

Names & identifiers

Preferred name: Tert-butyl 5-bromopentanoate
IUPAC: tert-butyl 5-bromopentanoate
English name: 5-Bromopentanoic acid, t-butyl ester
Molecular formula: C9H17BrO2
Molecular weight: 237.13

Names & synonyms

tert-Butyl 5-bromopentanoate88987-42-2RefChem:894214844-519-8tert-Butyl 5-bromovalerate5-Bromopentanoic acid, t-butyl esterMFCD26398445t-butyl 5-bromopentanoateSCHEMBL1735453tert-Butyl 5-bromopentanoate #AKOS023412334PB43746

Show more names

Tianeptine Impurity 19Pentanoic acid, 5-bromo-, 1,1-dimethylethyl estertert-Butyl 5-bromovalerate , tert-Butyl 5-bromovalerate

5-bromo-pentanoic acid tert-butyl esterDS-10434SY037025CS-0041680F20036EN300-6486861tert-Butyl5-bromovalerateA858261

Database identifiers

CAS: 88987-42-2
PubChem CID: 545791
EC Number: 844-519-8
Nikkaji: J2.926.298E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 93 °C · 93 °C(Press: 1.6 Torr)
Density: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C9H17BrO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4-7H2,1-3H3
InChIKey: UYDIIUHJHUZDME-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CCCCBr
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Usestert-Butyl 5-Bromovalerate is a reactant used in synthetic preparation of haptens for production of monoclonal antibodies for pyraclostrobin ELISA.